3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile

C16H14N2 — CID 5217687

IUPAC3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCc1ccc(C)c(C=C(C#N)c2ccccn2)c1
InChIInChI=1S/C16H14N2/c1-12-6-7-13(2)14(9-12)10-15(11-17)16-5-3-4-8-18-16/h3-10H,1-2H3
InChIKeyZGHILYPJFBXXNV-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.76
Rot. Bonds2

About 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile

3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 5217687) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID5217687
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCc1ccc(C)c(C=C(C#N)c2ccccn2)c1
InChIInChI=1S/C16H14N2/c1-12-6-7-13(2)14(9-12)10-15(11-17)16-5-3-4-8-18-16/h3-10H,1-2H3
InChIKeyZGHILYPJFBXXNV-UHFFFAOYSA-N
XLogP3.76
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649
3-naphthalen-1-yl-2-pyridin-2-ylprop-2-enenitrile
CID 2826034
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135615702
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(E)-3-hydroxy-2-pyridin-2-ylprop-2-enenitrile
CID 136664514
(Z)-3-(1-benzofuran-2-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 17464363
3-(2,6-dichlorophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 3664547
(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
(Z)-2-pyridin-2-yl-3-thiophen-3-ylprop-2-enenitrile
CID 7911576
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 4238044

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 5217687) is 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile is Cc1ccc(C)c(C=C(C#N)c2ccccn2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is ZGHILYPJFBXXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c1-12-6-7-13(2)14(9-12)10-15(11-17)16-5-3-4-8-18-16/h3-10H,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 234.30 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 5217687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).